N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide

C29H29N5O5S2 — CID 3999614

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 3999614) has the molecular formula C29H29N5O5S2 and a molecular weight of 591.72 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 3999614
• Molecular Formula: C29H29N5O5S2
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.16
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(CCN(C)C(=O)c2csc(CSc3nnc(-c4ccco4)n3-c3ccccc3OC)n2)cc1OC
• InChI: InChI=1S/C29H29N5O5S2/c1-33(14-13-19-11-12-23(37-3)25(16-19)38-4)28(35)20-17-40-26(30-20)18-41-29-32-31-27(24-10-7-15-39-24)34(29)21-8-5-6-9-22(21)36-2/h5-12,15-17H,13-14,18H2,1-4H3
• InChIKey: GVUUGAUNXBZVTL-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 104.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 3999614) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide is COc1ccc(CCN(C)C(=O)c2csc(CSc3nnc(-c4ccco4)n3-c3ccccc3OC)n2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is GVUUGAUNXBZVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S2/c1-33(14-13-19-11-12-23(37-3)25(16-19)38-4)28(35)20-17-40-26(30-20)18-41-29-32-31-27(24-10-7-15-39-24)34(29)21-8-5-6-9-22(21)36-2/h5-12,15-17H,13-14,18H2,1-4H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 591.72 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3999614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).